Published April 22, 2022
| Version 22.4.22
Dataset
Open
C30 H8 O conformers MD trajectories with energies and forces
Authors/Creators
- 1. Institute of Chemical Reaction Design and Discovery, Hokkaido University, Japan
Description
Forces and Energies for 200 ps MD trajectory of OCH2C2H6 molecule by xTB/GFN-2, NVE ensemble
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MD params:
temp = 300.0 K / 500.0 K
time = 200.0 ps
dump time = 10.0 fs
step = 0.4 fs
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Energies and forces are in eV and eV/Angstrom
Filenames are intended to be self-explanatory
Dataset is intended to be used for machine learning algorithms tests.
Files
Files
(167.2 MB)
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md5:03bc0841b43e3af4b52c7c7682fd069e
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17.5 MB | Download |
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md5:a6ac1a97b188d028d5e86d63c5407ade
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17.5 MB | Download |
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md5:2717a8c5fe924f0d02a89540e6959921
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md5:0574f2091715d397bfb0363e2696292d
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15.5 MB | Download |
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md5:dfa2b1361bdb9c6af54dda606db8eeab
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md5:400c058cb9c9a0eeece3ed8023b3ba13
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15.5 MB | Download |
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17.5 MB | Download |